2-[3-[[5-(2-chloroethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide

C24H24ClFN6O4 — CID 68538646

About 2-[3-[[5-(2-chloroethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide

2-[3-[[5-(2-chloroethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 68538646) has the molecular formula C24H24ClFN6O4 and a molecular weight of 514.95 g/mol. Its IUPAC name is 2-[3-[[5-(2-chloroethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[[5-(2-chloroethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
• PubChem CID: 68538646
• Molecular Formula: C24H24ClFN6O4
• Molecular Weight: 514.95 g/mol
• Exact Mass: 514.15
• IUPAC Name: 2-[3-[[5-(2-chloroethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
• SMILES: COCCOc1cc(OCCCl)c2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
• InChI: InChI=1S/C24H24ClFN6O4/c1-34-7-8-35-18-12-19-23(20(13-18)36-6-5-25)24(28-14-27-19)30-21-10-17(31-32-21)11-22(33)29-16-4-2-3-15(26)9-16/h2-4,9-10,12-14H,5-8,11H2,1H3,(H,29,33)(H2,27,28,30,31,32)
• InChIKey: NXUSNXBRLUFWGA-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 123.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.95
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-(2-chloroethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[3-[[5-(2-chloroethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide (CID 68538646) is 2-[3-[[5-(2-chloroethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide.

What is the SMILES notation for 2-[3-[[5-(2-chloroethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide?

The canonical SMILES for 2-[3-[[5-(2-chloroethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide is COCCOc1cc(OCCCl)c2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1.

What is the InChIKey of 2-[3-[[5-(2-chloroethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide?

The InChIKey is NXUSNXBRLUFWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O4/c1-34-7-8-35-18-12-19-23(20(13-18)36-6-5-25)24(28-14-27-19)30-21-10-17(31-32-21)11-22(33)29-16-4-2-3-15(26)9-16/h2-4,9-10,12-14H,5-8,11H2,1H3,(H,29,33)(H2,27,28,30,31,32).

What are the key properties of 2-[3-[[5-(2-chloroethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide?

2-[3-[[5-(2-chloroethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 514.95 g/mol, XLogP of 4.06, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-(2-chloroethoxy)-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 68538646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).